LAMMPS (18 Feb 2013)
# RESquared ellipsoids in LJ background fluid

units	     lj
atom_style   ellipsoid
dimension    2

lattice	     sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region	     box block 0 20 0 20 -0.5 0.5
create_box   2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
  2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 400 atoms

set	     group all type/fraction 2 0.1 95392
  45 settings made for type/fraction
set 	     type 1 mass 1.0
  355 settings made for mass
set 	     type 2 mass 1.5
  45 settings made for mass
set 	     type 1 shape 1 1 1
  355 settings made for shape
set 	     type 2 shape 3 1 1
  45 settings made for shape
set	     group all quat/random 18238
  400 settings made for quat/random

compute	     rot all temp/asphere
group	     spheroid type 1
355 atoms in group spheroid
variable     dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357

velocity     all create 2.4 87287 loop geom

pair_style   resquared 4.0
pair_coeff   1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff   1 2 3.0 1 1 1 1 0 0 0
pair_coeff   2 2 1.0 1 1 1 0.2 0 0 0

neighbor     0.8 bin

thermo_style custom step c_rot epair etotal press vol
thermo	     100

timestep     0.002

compute	     q all property/atom quatw quati quatj quatk

#dump	     1 all custom 100 dump.ellipse.resquared #	     id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

#dump	     1 all image 100 image.*.jpg type type #	     zoom 1.6 center d 0.5 0.5 0.5
#dump_modify  1 pad 4 adiam 1 1.0 adiam 2 2.0

fix	     1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 	       mtk no pchain 0 tchain 1
fix	     2 all enforce2d

compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357

# equilibrate to shrink box around dilute system

run	     2000
Memory usage per processor = 3.39987 Mbytes
Step rot E_pair TotEng Press Volume 
       0    2.2718861            0        2.394      0.04788        20000 
     100    1.7443002            0    1.8380563   0.03576216    20558.672 
     200    2.2770454            0    2.3994366  0.046545139    20620.298 
     300    1.8573283            0    1.9571597   0.04240689    18460.771 
     400    2.1708604 -2.7650654e-05    2.2875165  0.066837495    13689.498 
     500     1.997512  0.016920625    2.0564634   0.11517748    8482.9706 
     600    2.0622304  0.078679437    2.0821362   0.28827312    4776.2481 
     700    2.1106581   0.19687916     2.326279   0.85203631    2756.4602 
     800     1.745752   0.29267549     1.978786    1.6290595     1832.812 
     900    1.7925965   0.24064027    2.0273447    1.7295568    1516.7688 
    1000    1.8280597   0.16642381    1.9844257    1.4314533    1517.3656 
    1100     2.157879   0.10561715    2.2607067   0.98795205    1744.9669 
    1200    1.7966771  0.057760855    1.8309261   0.54369976    2182.8259 
    1300    2.2982472  0.036382605    2.3348878   0.45715755    2731.1166 
    1400    1.7666501  0.038109497    1.7892555   0.32977405      3230.78 
    1500    2.3048922  0.081153096     2.376275   0.45835895    3431.9991 
    1600    1.8588345  0.067622658    1.9190878   0.39494686    3276.3398 
    1700    2.1798404    0.1400767    2.3395072   0.71093539    2829.7905 
    1800    1.9307392   0.14286145    2.0646696   0.84046137    2320.9547 
    1900    2.0667728   0.16459518    2.1859494    1.1672332    1900.3276 
    2000    1.9311181   0.17205165    2.1209583    1.3796723    1657.9242 
Loop time of 0.434882 on 4 procs for 2000 steps with 400 atoms

Pair  time (%) = 0.304381 (69.9918)
Neigh time (%) = 0.00315994 (0.726621)
Comm  time (%) = 0.0521417 (11.9899)
Outpt time (%) = 0.000434577 (0.09993)
Other time (%) = 0.0747641 (17.1918)

Nlocal:    100 ave 109 max 96 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nghost:    116 ave 120 max 109 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs:    471.5 ave 499 max 455 min
Histogram: 2 0 0 0 1 0 0 0 0 1

Total # of neighbors = 1886
Ave neighs/atom = 4.715
Neighbor list builds = 179
Dangerous builds = 148

# run dynamics on dense system

unfix	     1
fix	     1 all nve/asphere

run	     2000
Memory usage per processor = 3.40071 Mbytes
Step rot E_pair TotEng Press Volume 
    2000    1.9311181   0.17205165    2.1209583    1.3796723    1657.9242 
    2100    1.9516972   0.15050034    2.1113621    1.1750685    1657.9242 
    2200    1.9410444    0.1617683     2.122019    1.2634696    1657.9242 
    2300     1.918524     0.185457    2.1121008    1.3486177    1657.9242 
    2400    1.9148973   0.18929207    2.1281553    1.3450222    1657.9242 
    2500    1.8892245   0.21635014    2.1016576    1.5081781    1657.9242 
    2600    1.9450941   0.15744769    2.0838764    1.2106283    1657.9242 
    2700    1.9229729   0.18066636    2.1170012    1.3384025    1657.9242 
    2800    1.9512215   0.15099706    2.0988077    1.2134331    1657.9242 
    2900    1.9211263   0.18279161    2.0994515     1.362072    1657.9242 
    3000    1.9067874   0.19775131    2.0931298     1.415749    1657.9242 
    3100    1.9114597    0.1929634    2.1126573    1.4113467    1657.9242 
    3200    1.9427391   0.15998497    2.0865325    1.3075156    1657.9242 
    3300    1.9111628   0.19317321    2.1216596    1.4309722    1657.9242 
    3400    1.9538367   0.14833072    2.1210148    1.2276275    1657.9242 
    3500    1.9244321   0.17929374    2.0825174    1.3186878    1657.9242 
    3600    1.9511866   0.15107093    2.1197989    1.2271649    1657.9242 
    3700    1.9369592   0.16602536    2.0970215    1.2813456    1657.9242 
    3800    1.9418194   0.16092741    2.1231381    1.2354327    1657.9242 
    3900    1.9450474   0.15760145    2.1394611    1.2392217    1657.9242 
    4000    1.9350001   0.16820285     2.114271    1.2677094    1657.9242 
Loop time of 0.696722 on 4 procs for 2000 steps with 400 atoms

Pair  time (%) = 0.574434 (82.448)
Neigh time (%) = 0.00124782 (0.179099)
Comm  time (%) = 0.0821022 (11.7841)
Outpt time (%) = 0.000450253 (0.0646245)
Other time (%) = 0.0384886 (5.52423)

Nlocal:    100 ave 107 max 97 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost:    117.5 ave 121 max 115 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs:    475.75 ave 511 max 446 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 1903
Ave neighs/atom = 4.7575
Neighbor list builds = 49
Dangerous builds = 0
